[4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

C28H23F3N6O5 — CID 135289870

About [4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

[4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (PubChem CID 135289870) has the molecular formula C28H23F3N6O5 and a molecular weight of 580.52 g/mol. Its IUPAC name is [4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
• PubChem CID: 135289870
• Molecular Formula: C28H23F3N6O5
• Molecular Weight: 580.52 g/mol
• Exact Mass: 580.17
• IUPAC Name: [4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
• SMILES: COc1nnc(C(c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(OC(F)(F)F)ccc5o4)ccn3)CC2)o1
• InChI: InChI=1S/C28H23F3N6O5/c1-39-27-35-34-25(41-27)23(17-5-3-2-4-6-17)36-11-13-37(14-12-36)26(38)21-15-18(9-10-32-21)24-33-20-16-19(42-28(29,30)31)7-8-22(20)40-24/h2-10,15-16,23H,11-14H2,1H3
• InChIKey: XDNALMSVRJCQCB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 119.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.52
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

The IUPAC name of [4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (CID 135289870) is [4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

What is the SMILES notation for [4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

The canonical SMILES for [4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is COc1nnc(C(c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(OC(F)(F)F)ccc5o4)ccn3)CC2)o1.

What is the InChIKey of [4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

The InChIKey is XDNALMSVRJCQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O5/c1-39-27-35-34-25(41-27)23(17-5-3-2-4-6-17)36-11-13-37(14-12-36)26(38)21-15-18(9-10-32-21)24-33-20-16-19(42-28(29,30)31)7-8-22(20)40-24/h2-10,15-16,23H,11-14H2,1H3.

What are the key properties of [4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

[4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone has a molecular weight of 580.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-methoxy-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 135289870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).